2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C25H31ClF3N3O5S — CID 132745129

IUPAC2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)C(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C25H31ClF3N3O5S/c1-16(2)13-30-24(34)17(3)31(14-18-7-6-8-20(11-18)37-4)23(33)15-32(38(5,35)36)22-12-19(25(27,28)29)9-10-21(22)26/h6-12,16-17H,13-15H2,1-5H3,(H,30,34)
InChIKeyGLSNZHIUSQXENH-UHFFFAOYSA-N
MW578.05 g/mol
LogP4.32
Rot. Bonds11

About 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132745129) has the molecular formula C25H31ClF3N3O5S and a molecular weight of 578.05 g/mol. Its IUPAC name is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132745129
Molecular FormulaC25H31ClF3N3O5S
Molecular Weight578.05 g/mol
Exact Mass577.16
IUPAC Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)C(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C25H31ClF3N3O5S/c1-16(2)13-30-24(34)17(3)31(14-18-7-6-8-20(11-18)37-4)23(33)15-32(38(5,35)36)22-12-19(25(27,28)29)9-10-21(22)26/h6-12,16-17H,13-15H2,1-5H3,(H,30,34)
InChIKeyGLSNZHIUSQXENH-UHFFFAOYSA-N
XLogP4.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.05
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211394
(2R)-2-[(3-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727518
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741102
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132690319
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132685068
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048380
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132741098
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261417
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068089
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132677360
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125090954
(2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125059553

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132745129) is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)C(C)C(=O)NCC(C)C)c1.
What is the InChIKey of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is GLSNZHIUSQXENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N3O5S/c1-16(2)13-30-24(34)17(3)31(14-18-7-6-8-20(11-18)37-4)23(33)15-32(38(5,35)36)22-12-19(25(27,28)29)9-10-21(22)26/h6-12,16-17H,13-15H2,1-5H3,(H,30,34).
What are the key properties of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 578.05 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132745129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).